1-bromo-3,3-dimethyl-5-phenylpentan-2-one

C13H17BrO — CID 164769527

IUPAC1-bromo-3,3-dimethyl-5-phenylpentan-2-one
SMILESCC(C)(CCc1ccccc1)C(=O)CBr
InChIInChI=1S/C13H17BrO/c1-13(2,12(15)10-14)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyLTRRUGKGMTZKLX-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.61
Rot. Bonds5

About 1-bromo-3,3-dimethyl-5-phenylpentan-2-one

1-bromo-3,3-dimethyl-5-phenylpentan-2-one (PubChem CID 164769527) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-bromo-3,3-dimethyl-5-phenylpentan-2-one.

Molecular Properties

Compound Name1-bromo-3,3-dimethyl-5-phenylpentan-2-one
PubChem CID164769527
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-bromo-3,3-dimethyl-5-phenylpentan-2-one
SMILESCC(C)(CCc1ccccc1)C(=O)CBr
InChIInChI=1S/C13H17BrO/c1-13(2,12(15)10-14)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyLTRRUGKGMTZKLX-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one
CID 21494535
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
CID 159889737
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
5-methyl-5,7-diphenylheptanoic acid
CID 148740605

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3-dimethyl-5-phenylpentan-2-one?
The IUPAC name of 1-bromo-3,3-dimethyl-5-phenylpentan-2-one (CID 164769527) is 1-bromo-3,3-dimethyl-5-phenylpentan-2-one.
What is the SMILES notation for 1-bromo-3,3-dimethyl-5-phenylpentan-2-one?
The canonical SMILES for 1-bromo-3,3-dimethyl-5-phenylpentan-2-one is CC(C)(CCc1ccccc1)C(=O)CBr.
What is the InChIKey of 1-bromo-3,3-dimethyl-5-phenylpentan-2-one?
The InChIKey is LTRRUGKGMTZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-13(2,12(15)10-14)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-bromo-3,3-dimethyl-5-phenylpentan-2-one?
1-bromo-3,3-dimethyl-5-phenylpentan-2-one has a molecular weight of 269.18 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-dimethyl-5-phenylpentan-2-one is sourced from PubChem (CID 164769527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).